[(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate

C6H14O11P2 — CID 21124437

IUPAC[(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate
SMILESO=CC[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](O)CO
InChIInChI=1S/C6H14O11P2/c7-2-1-5(16-18(10,11)12)6(4(9)3-8)17-19(13,14)15/h2,4-6,8-9H,1,3H2,(H2,10,11,12)(H2,13,14,15)/t4-,5+,6+/m1/s1
InChIKeyVPTIYJAJARPUCV-SRQIZXRXSA-N
MW324.12 g/mol
LogP-2.12
Rot. Bonds9

About [(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate

[(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate (PubChem CID 21124437) has the molecular formula C6H14O11P2 and a molecular weight of 324.12 g/mol. Its IUPAC name is [(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate
PubChem CID21124437
Molecular FormulaC6H14O11P2
Molecular Weight324.12 g/mol
Exact Mass324.00
IUPAC Name[(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate
SMILESO=CC[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](O)CO
InChIInChI=1S/C6H14O11P2/c7-2-1-5(16-18(10,11)12)6(4(9)3-8)17-19(13,14)15/h2,4-6,8-9H,1,3H2,(H2,10,11,12)(H2,13,14,15)/t4-,5+,6+/m1/s1
InChIKeyVPTIYJAJARPUCV-SRQIZXRXSA-N
XLogP-2.12
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.12
LogP ≤ 5-2.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate
CID 20845992
[(2R,3S,4R)-1,3,4-trihydroxy-6-oxohexan-2-yl] dihydrogen phosphate
CID 154176240
[(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate
CID 21155772
aminophosphonic acid;3,4,5-trihydroxypentanal
CID 174567832
(1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate
CID 141060284
[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] dihydrogen phosphate
CID 54296280
[(2S,3R,4R)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-phosphonooxypentan-3-yl] dihydrogen phosphate
CID 54253974
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dihydrogen phosphate
CID 160529298
[(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate
CID 174690101
(4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid
CID 154430879
(3R)-3-ethoxy-4,5-dihydroxypentanal
CID 88980061
(3S,4S)-3,4,5-trihydroxypentanal
CID 6994526

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate?
The IUPAC name of [(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate (CID 21124437) is [(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate.
What is the SMILES notation for [(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate?
The canonical SMILES for [(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate is O=CC[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](O)CO.
What is the InChIKey of [(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate?
The InChIKey is VPTIYJAJARPUCV-SRQIZXRXSA-N. The full InChI is InChI=1S/C6H14O11P2/c7-2-1-5(16-18(10,11)12)6(4(9)3-8)17-19(13,14)15/h2,4-6,8-9H,1,3H2,(H2,10,11,12)(H2,13,14,15)/t4-,5+,6+/m1/s1.
What are the key properties of [(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate?
[(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate has a molecular weight of 324.12 g/mol, XLogP of -2.12, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate is sourced from PubChem (CID 21124437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).